[(5-chloro-2-methoxyphenyl)methyl](ethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]amine

• ChemBase编号: 737422
• 分子式: C15H21ClN4O
• 平均质量: 308.80644
• 单一同位素质量: 308.14038899
• SMILES: c1(ncnn1CC)CN(Cc1c(ccc(c1)Cl)OC)CC
• Canonical SMILES: CCN(Cc1ncnn1CC)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C15H21ClN4O/c1-4-19(10-15-17-11-18-20(15)5-2)9-12-8-13(16)6-7-14(12)21-3/h6-8,11H,4-5,9-10H2,1-3H3
• InChIKey: VNWOJXPCJBDJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2-methoxyphenyl)methyl](ethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]amine
• IUPAC传统名: [(5-chloro-2-methoxyphenyl)methyl](ethyl)[(2-ethyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: (5-chloro-2-methoxybenzyl)ethyl[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.21879
• LogD (pH = 7.4): 2.6055794
• Log P: 2.613612
• 摩尔折射率: 97.383 cm^3
• 极化性: 32.72089 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.16
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7